N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-bromoquinazolin-4-amine

C17H14BrF3N4 — CID 175277359

IUPACN-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-bromoquinazolin-4-amine
SMILESCC(Nc1ncnc2ccc(Br)cc12)c1cc(N)cc(C(F)(F)F)c1
InChIInChI=1S/C17H14BrF3N4/c1-9(10-4-11(17(19,20)21)6-13(22)5-10)25-16-14-7-12(18)2-3-15(14)23-8-24-16/h2-9H,22H2,1H3,(H,23,24,25)
InChIKeyRXSJDEBSCSWMTF-UHFFFAOYSA-N
MW411.23 g/mol
LogP5.17
Rot. Bonds3

About N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-bromoquinazolin-4-amine

N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-bromoquinazolin-4-amine (PubChem CID 175277359) has the molecular formula C17H14BrF3N4 and a molecular weight of 411.23 g/mol. Its IUPAC name is N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-bromoquinazolin-4-amine.

Molecular Properties

Compound NameN-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-bromoquinazolin-4-amine
PubChem CID175277359
Molecular FormulaC17H14BrF3N4
Molecular Weight411.23 g/mol
Exact Mass410.04
IUPAC NameN-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-bromoquinazolin-4-amine
SMILESCC(Nc1ncnc2ccc(Br)cc12)c1cc(N)cc(C(F)(F)F)c1
InChIInChI=1S/C17H14BrF3N4/c1-9(10-4-11(17(19,20)21)6-13(22)5-10)25-16-14-7-12(18)2-3-15(14)23-8-24-16/h2-9H,22H2,1H3,(H,23,24,25)
InChIKeyRXSJDEBSCSWMTF-UHFFFAOYSA-N
XLogP5.17
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.23
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-7-bromoimidazo[1,2-a]quinazolin-5-amine
CID 166476335
6-bromo-N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]quinazolin-4-amine
CID 175538476
6-bromo-N-[(1R)-1-(1,2-oxazol-3-yl)ethyl]quinazolin-4-amine
CID 97257160
N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(5-bromo-2-pyridinyl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine
CID 175179861
4-N-[1-(4-fluorophenyl)ethyl]quinazoline-4,7-diamine
CID 65337213
4-N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-N-methyl-6-morpholin-4-ylquinazoline-2,4-diamine
CID 176726195
N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-(1,2,3,6-tetrahydropyridin-4-yl)thieno[3,2-c]pyridin-4-amine
CID 155686614
(2S)-2-[(6-bromoquinazolin-4-yl)amino]-3-methylbutanoic acid
CID 725459
N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-(azetidin-1-yl)-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-4-amine
CID 176726156
6-bromo-2-cyclopropyl-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine
CID 164897536
N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-cyclopropyl-6-deuterioquinazolin-4-amine
CID 175836509
(7S,10S)-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2,7,10-trimethyl-7,8,9,10-tetrahydro-[1,4]dioxocino[2,3-g]quinazolin-4-amine
CID 167153895

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-bromoquinazolin-4-amine?
The IUPAC name of N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-bromoquinazolin-4-amine (CID 175277359) is N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-bromoquinazolin-4-amine.
What is the SMILES notation for N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-bromoquinazolin-4-amine?
The canonical SMILES for N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-bromoquinazolin-4-amine is CC(Nc1ncnc2ccc(Br)cc12)c1cc(N)cc(C(F)(F)F)c1.
What is the InChIKey of N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-bromoquinazolin-4-amine?
The InChIKey is RXSJDEBSCSWMTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrF3N4/c1-9(10-4-11(17(19,20)21)6-13(22)5-10)25-16-14-7-12(18)2-3-15(14)23-8-24-16/h2-9H,22H2,1H3,(H,23,24,25).
What are the key properties of N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-bromoquinazolin-4-amine?
N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-bromoquinazolin-4-amine has a molecular weight of 411.23 g/mol, XLogP of 5.17, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-bromoquinazolin-4-amine is sourced from PubChem (CID 175277359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).